methyl 9-(benzyloxy)-3-[(4-fluorophenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 345613
• Molecular Formular: C25H25FN2O4
• Molecular Mass: 436.4754032
• Monoisotopic Mass: 436.17983551
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1ccc(F)cc1)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccc2)cc(=O)n2c1CCN(CC2)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H25FN2O4/c1-31-25(30)24-21-11-12-27(16-18-7-9-20(26)10-8-18)13-14-28(21)23(29)15-22(24)32-17-19-5-3-2-4-6-19/h2-10,15H,11-14,16-17H2,1H3
• InChIKey: IGORFFSMPQLABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-(benzyloxy)-3-[(4-fluorophenyl)methyl]-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 9-(benzyloxy)-3-[(4-fluorophenyl)methyl]-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 9-(benzyloxy)-3-(4-fluorobenzyl)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4485792
• LogD (pH = 7.4): 2.9149766
• Log P: 3.1126254
• Molar Refractivity: 121.7814 cm^3
• Polarizability: 45.773426 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.15
• LOG S: -3.99
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 6